High-pressure transitions in bulk mercury: a density functional study |
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Authors: | S. Biering P. Schwerdtfeger |
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Affiliation: | 1. Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Albany, Private Bag 102904, North Shore MSC, Auckland, 0745, New Zealand 2. Fachbereich Chemie, Philipps-Universit?t Marburg, Hans-Meerwein-Str., 35032, Marburg, Germany
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Abstract: | We provide a consistent treatment of the known solid-state phases of mercury to high pressure to determine the phase changes at 0 K by using the local density approximation (LDA). We obtain good agreement with experimental measurements demonstrating that LDA performs well in the repulsive region of the inter-atomic interaction. The known ??-, ??-, ??-, and ??-phases of mercury differ energetically by no more than 0.04?eV and therefore provide a challenge to future high accuracy calculations using either wavefunction or density functional-based approximations. |
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